1-[2-(benzylsulfamoyl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide

C19H26FIN4O2S — CID 111394898

IUPAC1-[2-(benzylsulfamoyl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCc1cccc(F)c1)NCCS(=O)(=O)NCc1ccccc1.I
InChIInChI=1S/C19H25FN4O2S.HI/c1-21-19(22-11-10-16-8-5-9-18(20)14-16)23-12-13-27(25,26)24-15-17-6-3-2-4-7-17;/h2-9,14,24H,10-13,15H2,1H3,(H2,21,22,23);1H
InChIKeyWMAOMPJLUDCJLQ-UHFFFAOYSA-N
MW520.41 g/mol
LogP2.27
Rot. Bonds9

About 1-[2-(benzylsulfamoyl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide

1-[2-(benzylsulfamoyl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111394898) has the molecular formula C19H26FIN4O2S and a molecular weight of 520.41 g/mol. Its IUPAC name is 1-[2-(benzylsulfamoyl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(benzylsulfamoyl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111394898
Molecular FormulaC19H26FIN4O2S
Molecular Weight520.41 g/mol
Exact Mass520.08
IUPAC Name1-[2-(benzylsulfamoyl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCc1cccc(F)c1)NCCS(=O)(=O)NCc1ccccc1.I
InChIInChI=1S/C19H25FN4O2S.HI/c1-21-19(22-11-10-16-8-5-9-18(20)14-16)23-12-13-27(25,26)24-15-17-6-3-2-4-7-17;/h2-9,14,24H,10-13,15H2,1H3,(H2,21,22,23);1H
InChIKeyWMAOMPJLUDCJLQ-UHFFFAOYSA-N
XLogP2.27
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.41
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111134753
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine
CID 111394843
1-[2-(3-fluorophenyl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111394826
1-[2-(benzylsulfamoyl)ethyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine
CID 111635236
1-[2-(benzylsulfamoyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111353681
1-[2-(4-bromophenyl)sulfonylethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111768260
1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005294
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111396147
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111395418
1-[2-(benzylsulfamoyl)ethyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111209457
1-benzyl-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 110954919
1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111417480

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzylsulfamoyl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(benzylsulfamoyl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide (CID 111394898) is 1-[2-(benzylsulfamoyl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(benzylsulfamoyl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(benzylsulfamoyl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCc1cccc(F)c1)NCCS(=O)(=O)NCc1ccccc1.I.
What is the InChIKey of 1-[2-(benzylsulfamoyl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is WMAOMPJLUDCJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4O2S.HI/c1-21-19(22-11-10-16-8-5-9-18(20)14-16)23-12-13-27(25,26)24-15-17-6-3-2-4-7-17;/h2-9,14,24H,10-13,15H2,1H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(benzylsulfamoyl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
1-[2-(benzylsulfamoyl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 520.41 g/mol, XLogP of 2.27, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzylsulfamoyl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111394898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).